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ENAMINE-ZINC05703511

 MMsINC code: MMs01636127
Type: Neutral
Formula: C13H20N2O4S
SMILES:   S(=O)(=O)(N)c1cc(C(=O)NCCCCC)c(OC)cc1
InChI:   InChI=1/C13H20N2O4S/c1-3-4-5-8-15-13(16)11-9-10(20(14,17)18)6-7-12(11)19-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)(H2,14,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.379 g/mol  logS: -3.36742  SlogP: 1.2626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276219  Sterimol/B1: 2.99901  Sterimol/B2: 3.01654  Sterimol/B3: 5.89936
  Sterimol/B4: 6.15659  Sterimol/L: 15.9127 
 
 Surface and Volume Properties
  Accessible surface: 557.368  Positive charged surface: 381.411  Negative charged surface: 175.957  Volume: 276.375
  Hydrophobic surface: 362.51  Hydrophilic surface: 194.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01636128
ENAMINE-ZINC05703511